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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-246.825013
Energy at 298.15K	-246.830596
HF Energy	-245.881775
Nuclear repulsion energy	157.411767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3025	16.30
2	A'	3026	2892	33.75
3	A'	3016	2882	34.86
4	A'	2353	2248	0.86
5	A'	1538	1470	4.61
6	A'	1521	1454	5.79
7	A'	1498	1431	0.10
8	A'	1437	1373	42.77
9	A'	1253	1198	68.61
10	A'	1189	1137	110.57
11	A'	1026	980	31.58
12	A'	960	917	7.16
13	A'	546	522	1.26
14	A'	381	364	2.01
15	A'	181	173	2.57
16	A"	3075	2938	36.54
17	A"	3058	2922	29.42
18	A"	1512	1445	7.48
19	A"	1285	1228	3.55
20	A"	1201	1147	4.20
21	A"	1052	1005	2.40
22	A"	366	350	1.92
23	A"	223	214	3.78
24	A"	87	83	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.127	-0.334	0.000
O2	-0.740	-0.605	0.000
C3	0.000	0.584	0.000
C4	1.435	0.256	0.000
N5	2.569	0.036	0.000
H6	-2.638	-1.292	0.000
H7	-2.420	0.231	0.891
H8	-2.420	0.231	-0.891
H9	-0.214	1.193	-0.886
H10	-0.214	1.193	0.886

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4134	2.3168	3.6103	4.7105	1.0860	1.0948	1.0948	2.6025	2.6025
O2	1.4134		1.4007	2.3390	3.3703	2.0189	2.0775	2.0775	2.0718	2.0718
C3	2.3168	1.4007		1.4717	2.6268	3.2376	2.6030	2.6030	1.0957	1.0957
C4	3.6103	2.3390	1.4717		1.1554	4.3575	3.9566	3.9566	2.0931	2.0931
N5	4.7105	3.3703	2.6268	1.1554		5.3739	5.0718	5.0718	3.1416	3.1416
H6	1.0860	2.0189	3.2376	4.3575	5.3739		1.7779	1.7779	3.5825	3.5825
H7	1.0948	2.0775	2.6030	3.9566	5.0718	1.7779		1.7811	2.9909	2.4063
H8	1.0948	2.0775	2.6030	3.9566	5.0718	1.7779	1.7811		2.4063	2.9909
H9	2.6025	2.0718	1.0957	2.0931	3.1416	3.5825	2.9909	2.4063		1.7714
H10	2.6025	2.0718	1.0957	2.0931	3.1416	3.5825	2.4063	2.9909	1.7714

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.829	O2	C1	H6	107.033
O2	C1	H7	111.218	O2	C1	H8	111.218
O2	C3	C4	109.011	O2	C3	H9	111.597
O2	C3	H10	111.597	C3	C4	N5	178.122
C4	C3	H9	108.331	C4	C3	H10	108.331
H6	C1	H7	109.229	H6	C1	H8	109.229
H7	C1	H8	108.868	H9	C3	H10	107.868

	hartrees
Energy at 0K	-246.827235
Energy at 298.15K
HF Energy	-245.883292
Nuclear repulsion energy	160.282072

Atom	x (Å)	y (Å)	z (Å)
C1	1.554	-0.773	0.136
O2	1.082	0.434	-0.438
C3	-0.052	0.927	0.211
C4	-1.240	0.054	0.034
N5	-2.162	-0.631	-0.096
H6	2.455	-1.046	-0.405
H7	0.818	-1.575	0.039
H8	1.796	-0.634	1.194
H9	-0.277	1.901	-0.218
H10	0.115	1.050	1.286

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4172	2.3401	2.9161	3.7265	1.0859	1.0929	1.0945	3.2599	2.5918
O2	1.4172		1.3970	2.4000	3.4318	2.0189	2.0814	2.0770	2.0118	2.0710
C3	2.3401	1.3970		1.4844	2.6405	3.2496	2.6546	2.6111	1.0876	1.0952
C4	2.9161	2.4000	1.4844		1.1562	3.8808	2.6253	3.3221	2.0980	2.0966
N5	3.7265	3.4318	2.6405	1.1562		4.6466	3.1294	4.1629	3.1592	3.1497
H6	1.0859	2.0189	3.2496	3.8808	4.6466		1.7769	1.7787	4.0228	3.5680
H7	1.0929	2.0814	2.6546	2.6253	3.1294	1.7769		1.7822	3.6533	2.9899
H8	1.0945	2.0770	2.6111	3.3221	4.1629	1.7787	1.7822		3.5656	2.3806
H9	3.2599	2.0118	1.0876	2.0980	3.1592	4.0228	3.6533	3.5656		1.7721
H10	2.5918	2.0710	1.0952	2.0966	3.1497	3.5680	2.9899	2.3806	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.512	O2	C1	H6	106.774
O2	C1	H7	111.381	O2	C1	H8	110.911
O2	C3	C4	112.764	O2	C3	H9	107.481
O2	C3	H10	111.825	C3	C4	N5	179.481
C4	C3	H9	108.324	C4	C3	H10	107.774
H6	C1	H7	109.277	H6	C1	H8	109.324
H7	C1	H8	109.121	H9	C3	H10	108.550

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: QCISD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)